CAS RN: 1931997-83-9
BENZYL TERT-BUTYL (1R,3S)-CYCLOPENT-4-ENE-1,3-DIYLDICARBAMATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260611 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1931997-83-9
- Purity/Analytical Methods: >99.0%
1931997-83-9 / benzyl N-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]carbamate
Basic Information
CAS
1931997-83-9
Multi CAS
No
Molecular Formula
C18H24N2O4
Molecular Weight
332.400000
Exact Mass
332.173607
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-15-10-9-14(11-15)19-16(21)23-12-13-7-5-4-6-8-13/h4-10,14-15H,11-12H2,1-3H3,(H,19,21)(H,20,22)/t14-,15+/m1/s1
InChIKey
MDMUXXADWNREFP-CABCVRRESA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.47
TPSA
76.66
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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